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• W2046201296 abstract "In this paper, we present quantum mechanical (QM) calculations, at a periodic Hartee−Fock (HF) level, on the bulk and surface properties of cubic CeO2 and ZrO2. We have investigated the M−O bonding features, and established the high degree of ionicity of both materials, which is greater for CeO2 than ZrO2. The calculated values for the C11, C12, and C44 elastic constants, are in close agreement with experiment; an extended oxygen basis set, containing d-orbital polarization functions, is essential to model accurately the symmetry lowering during the C44 distortion. In the surface studies, we have calculated the surface energies of the {011} and {111} faces of both ceria and zirconia. QM results are compared with interatomic potential-based (IP) methods to assess the accuracy of the latter. We found that IP methods provide a correct estimate of the surface relaxations and the correct order of stability of the two faces examined, with the energy difference between the {011} and the {111} surfaces being approximately 1 J/m2, as in the QM study. However, IP methods do not always discriminate adequately between the properties of the two materials. Finally, we found that geometric and electronic relaxations in the {111} surface are confined to the outermost oxygen ions, while in the {011} slabs they are more important and extend to the subsurface layers in a columnar way. The unsaturation of the surface ions in the {011} face may have important implications for the catalytic activity of the materials." @default.
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• W2046201296 date "1999-11-01" @default.
• W2046201296 modified "2023-10-12" @default.
• W2046201296 title "Comparison of the Bulk and Surface Properties of Ceria and Zirconia by ab Initio Investigations" @default.
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• W2046201296 doi "https://doi.org/10.1021/jp9913923" @default.
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